(2r,3r,4s,5r)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CED0065843)

Record Information
Version1.0
Creation Date2026-08-19 16:04:33 UTC
Update Date2026-08-19 16:04:33 UTC
Accession NumberCHEM189079
Identification
Common Name(2r,3r,4s,5r)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
ClassSmall Molecule
Description
(2r,3r,4s,5r)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol belongs to the purine nucleosides, a class of nucleosides, nucleotides, and analogues within the organic compounds. This compound has the chemical formula C16H18N6O4 and an average molecular weight of 358.35 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H18N6O4
Average Molecular Mass358.350 g/mol
Monoisotopic Mass358.139 g/mol
CAS Registry Number53296-10-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12-,15-/m1/s1
InChI KeySCNILGOVBBRMBK-SDBHATRESA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3746.0Log mg/kg[2100:6700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)18.2167
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)23.4326
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)19.3066
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)24.9896
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)24.289
Click to view 3D structureAdenosine receptor A3P28647Rattus norvegicusPredicted (SEA)15.9591
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)11.2103
Endoplasmin structureClick to view 3D structureEndoplasminP14625HumansPredicted (SEA)8.87481
Click to view 3D structureAdenosine receptor A1P47745Cavia porcellusPredicted (SEA)7.70707
Click to view 3D structureAdenosine receptor A1P28190Bos taurusPredicted (SEA)13.2344
Click to view 3D structureAdenosine deaminaseP56658Bos taurusPredicted (SEA)2.41333
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)29.0378
Click to view 3D structureAdenosine kinaseP9WID5Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)3.19182
Adenosine kinase structureClick to view 3D structureAdenosine kinaseP55263HumansPredicted (SEA)3.50322
High affinity choline transporter 1 structureClick to view 3D structureHigh affinity choline transporter 1Q9GZV3HumansPredicted (SEA)4.51525
Click to view 3D structureAdenosine receptor A2aP46616Cavia porcellusPredicted (SEA)8.79696
Click to view 3D structureAdenosine receptor A1P49892Gallus gallusPredicted (SEA)7.00643
CD99 antigen structureClick to view 3D structureCD99 antigenP14209HumansPredicted (SEA)2.02408
Click to view 3D structureAdenosine receptor A3Q61618Mus musculusPredicted (SEA)16.9711
Click to view 3D structureAdenosine receptor A1Q60612Mus musculusPredicted (SEA)16.8933
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)29.7384
Click to view 3D structureAdenosine kinaseA5U4N0Mycobacterium tuberculosis (strain ATCC 25177 / H37Ra)Predicted (SEA)4.20386
Equilibrative nucleoside transporter 1 structureClick to view 3D structureEquilibrative nucleoside transporter 1Q99808HumansPredicted (SEA)5.13805
Click to view 3D structureAdenosine kinaseQ9TVW2Toxoplasma gondiiPredicted (SEA)5.3716
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)144.255
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available